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CAS 57322-50-6 N-Ethyl-N-(4-picolyl)atropamide molecular structure lightbox
CAS RN: 57322-50-6

N-Ethyl-N-(4-picolyl)atropamide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250418 50mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTE0502
  • Purity/Analytical Methods: >90.0%(GC)
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57322-50-6 / N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide

Standard CAS: 57322-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57322-50-6
Multi CAS
No
Molecular Formula
C17H18N2O
Molecular Weight
266.340000
Exact Mass
266.141913
InChI
InChI=1S/C17H18N2O/c1-3-19(13-15-9-11-18-12-10-15)17(20)14(2)16-7-5-4-6-8-16/h4-12H,2-3,13H2,1H3
InChIKey
LOVSQYAVWGMIRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
80.8
TPSA
33.2

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
2.7
Consensus LogP
2.87
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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